1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase ID: 420898
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1Cc2c(OCC1)ccc(c2)CO)C
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)18-20-6-7-22(18)14(3)19(24)21-8-9-25-17-5-4-15(12-23)10-16(17)11-21/h4-7,10,13-14,23H,8-9,11-12H2,1-3H3
• InChIKey: LXSSJFOLQQTZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC Traditional name: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-isopropylimidazol-1-yl)propan-1-one
• Synonyms: {4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80943686
• LogD (pH = 7.4): 1.6275129
• Log P: 1.7601229
• Molar Refractivity: 95.6684 cm^3
• Polarizability: 36.845963 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.65
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4